Related papers: Solid-Liquid Equilibria for the Binary Systems Nap…
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mixtures of these 78 components for which experimental VLE data…
Deep eutectic solvents with admixed lithium salts are considered as electrolytes in electrochemical devices like batteries or supercapacitors. Compared to eutectic mixtures of hydrogen-bond donors and lithium salts, their raw-material costs…
Linear dielectric thermodynamics are formally developed to explore the isothermal and adiabatic temperature - pressure dependence of dielectric constants. The refractive index of optical materials is widely measured in the literature: it is…
A Bethe-Salpeter-Faddeev (BSF) calculation is performed for the pentaquark $\Theta^+$ in the diquark picture of Jaffe and Wilczek in which $\Theta^+$ is a diquark-diquark-${\bar s}$ three-body system. Nambu-Jona-Lasinio (NJL) model is used…
We analyze a mean-field model for mixtures involving biaxial nematogens and dipolar nanoparticles, taking into account orientational and isotropic pair interactions between nematogens, but also orientational nematogen-nanoparticle…
Constraining the chemical structure of exoplanetary atmospheres is pivotal for interpreting spectroscopic data and understanding planetary evolution. Traditional retrieval methods often assume thermochemical equilibrium or free profiles,…
Because substitutions of BH4- anion with Br can stabilize the hexagonal structure of the LiBH4 at room temperature, leading to a high Li-ion conductivity, its thermodynamic stability has been investigated in this work. The binary LiBH4-LiBr…
By means of extensive equilibrium molecular dynamics simulations we have investigated, the behavior of the interfacial tension $\gamma$ of two immiscible symmetrical Lennard-Jones fluids. This quantity is studied as function of reduced…
The thermodynamic properties of strongly correlated system with binary type of disorder are investigated using the combination of the coherent potential approximation and dynamical mean-field theory. The specific heat has a peak at small…
Thermodynamic models present binary interaction parameters, based on the Boltzmann weight. Discrepancies from experimental data lead to empirically consider temperature dependence of the parameters, but these modifications keep unchanged…
This work presents a novel framework for numerically simulating the depressurization of tanks and pipelines containing carbon dioxide (CO2). The framework focuses on efficient solution strategies for the coupled system of fluid flow…
We carry out first-principle calculations of scalar and tensor components of the static electric dipole polarizabilities of six low-lying states of lithium (Li), sodium (Na) and potassium (K) alkali atoms in the linear response approach.…
In mean field approximation, we study a chiral soliton of the linear sigma model with two flavors at finite temperature and density. The stable soliton solutions are calculated with some appropriate boundary conditions. Energy and radius of…
We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data.…
We develop scenarios for orientational ordering of an in-plane system of small flat octupolar molecules at the low-concentration limit, aiming towards nonlinear-optical (NLO) applications at room temperatures. The octupoles interact with…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
The main aim of the paper is to investigate the transitions of the thermohaline circulation in a spherical shell in a parameter regime which only allows transitions to multiple equilibria. We find that the first transition is either…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
In the present work, dielectric spectra of mixtures of diethylsulfoxide (DESO) and water are presented, covering a concentration range of 0.2 - 0.3 molar fraction of DESO. The measurements were performed at frequencies between 1 Hz and 10…
A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…